NP-MRD: Showing NP-Card for Eriocalyxin H (NP0331538)

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Record Information

Version

1.0

Created at

2023-03-17 17:21:01 UTC

Updated at

2024-05-11 04:57:16 UTC

NP-MRD ID

NP0331538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eriocalyxin H

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303172318212D          

 36 40  0  0  1  0            999 V2000
    5.1901    2.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129    0.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5645    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    1.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    0.1448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4009   -0.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6283   -1.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143   -0.3634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1643    0.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9849    0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489   -0.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    1.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    0.4319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5144    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4935    0.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    1.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.3435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0193   -0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -1.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -2.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -3.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.2731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2154    0.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -1.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  1  0  0  0
 11 15  1  0  0  0  0
  3 15  1  1  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 26 33  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END


  Mrv1652303172318212D          

 36 40  0  0  1  0            999 V2000
    5.1901    2.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129    0.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5645    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    1.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0034    0.1448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4009   -0.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6283   -1.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7143   -0.3634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1643    0.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9849    0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3489   -0.8906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    1.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    0.4319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5144    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169    0.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4935    0.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041    1.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.3435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0193   -0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -1.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -2.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -3.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.2731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2154    0.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -1.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  6  0  0  0
 11 14  1  1  0  0  0
 11 15  1  0  0  0  0
  3 15  1  1  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 26 33  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]3(C(=O)[C@@H]1C)C(=O)OC[C@@]14CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])C(O)O[C@H](C2)[C@]34[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O9/c1-11-14-7-15-17-23(10-31-21(29)24(17,8-14)19(11)27)6-5-16(32-13(3)26)22(4,9-30-12(2)25)18(23)20(28)33-15/h11,14-18,20,28H,5-10H2,1-4H3/t11-,14-,15-,16+,17+,18-,20?,22-,23-,24+/m1/s1

> <INCHI_KEY>
VLIOLFWFPYJJEK-IYXBVCOPSA-N

> <FORMULA>
C24H32O9

> <MOLECULAR_WEIGHT>
464.511

> <EXACT_MASS>
464.20463261

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.13087687981005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,5S,7R,8S,10R,13S,14R,15S,18S)-15-(acetyloxy)-12-hydroxy-7,14-dimethyl-4,6-dioxo-3,11-dioxapentacyclo[8.7.1.1^{5,8}.0^{1,13}.0^{5,18}]nonadecan-14-yl]methyl acetate

> <JCHEM_LOGP>
0.977894077666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.676183120540163

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.133933747125143

> <JCHEM_PKA_STRONGEST_BASIC>
-4.05241737352899

> <JCHEM_POLAR_SURFACE_AREA>
125.43000000000002

> <JCHEM_REFRACTIVITY>
111.0023

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,5S,7R,8S,10R,13S,14R,15S,18S)-15-(acetyloxy)-12-hydroxy-7,14-dimethyl-4,6-dioxo-3,11-dioxapentacyclo[8.7.1.1^{5,8}.0^{1,13}.0^{5,18}]nonadecan-14-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-23         0                                  
HETATM    1  O   UNK     0       9.688   3.813   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.493   2.842   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.797   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.387   1.925   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.743   3.423   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.473   0.270   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       6.348  -0.782   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       7.881  -1.312   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.773  -2.389   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.460  -1.749   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.667  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.507   0.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.039   0.877   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      11.851  -1.662   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       9.711   0.292   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.101   3.441   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.958   2.443   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.852   0.806   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.693   1.989   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.140   2.021   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.458   0.644   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.921   0.548   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.069   1.830   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.468   1.734   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.754   3.210   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.310  -0.641   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.903  -1.266   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.692  -2.133   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.591  -3.210   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.972  -4.702   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.455  -5.117   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.871  -5.778   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.888  -0.510   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       4.135   0.834   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       5.286  -2.017   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.205  -3.113   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4    6   15                                             
CONECT    4    3    5   12                                                  
CONECT    5    4                                                            
CONECT    6    3    7    8   18                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   35                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   14   15                                             
CONECT   12   11    4   13                                                  
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15   11    3                                                       
CONECT   16    2   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    6   19   33                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   26   18   34   35                                             
CONECT   34   33                                                            
CONECT   35   33    9   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₉

Average Mass

464.5110 Da

Monoisotopic Mass

464.20463 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]3(C(=O)[C@@H]1C)C(=O)OC[C@@]14CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@]1([H])C(O)O[C@H](C2)[C@]34[H]

InChI Identifier

InChI=1S/C24H32O9/c1-11-14-7-15-17-23(10-31-21(29)24(17,8-14)19(11)27)6-5-16(32-13(3)26)22(4,9-30-12(2)25)18(23)20(28)33-15/h11,14-18,20,28H,5-10H2,1-4H3/t11-,14-,15-,16+,17+,18-,20?,22-,23-,24+/m1/s1

InChI Key

VLIOLFWFPYJJEK-IYXBVCOPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.11, C5D5deposition_typeN, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
eriocalyx		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

Mu L, Li T, Wu PL, Cai LQ, Li SY, Wang ZY, Liu YY, Wang J, Yan D, Rao ZY, Wang CJ, Zhang J, Cao Y, Pan K, Yin ZQ: 5-epi-ent-Kaurane diterpenoids from the aerial parts of Isodon eriocalyx and their anti-atherosclerotic potential. Phytochemistry. 2023 May;209:113621. doi: 10.1016/j.phytochem.2023.113621. Epub 2023 Mar 7. [PubMed:36893826 ]

Showing NP-Card for Eriocalyxin H (NP0331538)

MOL for NP0331538 (Eriocalyxin H)

3D MOL for NP0331538 (Eriocalyxin H)

3D SDF for NP0331538 (Eriocalyxin H)

3D-SDF for NP0331538 (Eriocalyxin H)

PDB for NP0331538 (Eriocalyxin H)

3D PDB for NP0331538 (Eriocalyxin H)

SMILES for NP0331538 (Eriocalyxin H)

INCHI for NP0331538 (Eriocalyxin H)

Structure for NP0331538 (Eriocalyxin H)

3D Structure for NP0331538 (Eriocalyxin H)